C6H5X·Y-(X,Y=F,Cl,Br,I)中氢键和卤键的理论研究 |
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引用本文: | 陈益山,姚立峰,余仕问.C6H5X·Y-(X,Y=F,Cl,Br,I)中氢键和卤键的理论研究[J].曲靖师专学报,2012(3):23-26. |
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作者姓名: | 陈益山 姚立峰 余仕问 |
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作者单位: | 曲靖师范学院化学化工学院,云南曲靖655011 |
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基金项目: | 基金项目:国家自然科学基金“DAN碱基烷基化损伤及乳腺癌BRCA1基因甲基化的分子模拟研究”(20763007). |
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摘 要: | 通过MP2/aug—cc—pVDZ理论方法计算研究了C6H5X·Y-(x,Y=F,Cl,Br,I)体系中的氢键和卤键.计算表明所有的卤代苯都能与卤素离子形成氢键相互作用,氢键强度顺序为:C6H,F〈C6H5C1〈C6H5Br〈C6H5I;F-〉Cl-〉Br-〉I-.C6H5Cl,C6H5Br,C6H5I能与卤素离子形成卤键相互作用,卤键强度顺序为:C6H5Cl〈C6H5Br〈C6H5I;F-〉Cl-〉Br-〉I-.分析结果可以发现体系中的卤键强度差异要大于氢键,说明在此体系中卤键具有比氢键更大的选择性.
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关 键 词: | 氢键 卤键 理论研究 |
Theoretical Study of Hydrogen - bond and Halogen - bond in C6 H5 X . Y- (X,Y = F,CI,Br,I) |
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Authors: | Chen Yishan Yao Lifeng Yu Shiwen |
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Institution: | (School of Chemistry and Chemical Engineering, Qujing Normal University, Qujing Yunnan 655011, P. R. China) |
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Abstract: | The hydrogen -bond and halogen -bond in C6H5 X . Y- (X, Y = F, Cl, Br, I) have been studied at the MP2/aug - cc - pVDZ level. The computational results indicate that all the C6H5X can interact with Y - by hydrogen- bond. The hydrogen- bond.strength changes in this order,C6H5F 〈 C6H5Cl 〈 C6H5Br 〈 C6H5I; F- 〉 Cl- 〉 Br- 〉 I-. C6H5Cl,C6H5Br,C6H5I can interact with Y- by halogen-bond. The halogen -bond strength changes in this order, C6H5Cl 〈 C6H5Br 〈 C6H5I; F- 〉 Cl- 〉 Br- 〉 I-. The halogen- bond in this system is more selective than hydrogen- bond. |
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Keywords: | hydrogen - bond halogen - bond theoretical study |
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